2-[(3R,4R)-1-benzyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]acetonitrile

C20H22N2O — CID 67690165

IUPAC2-[(3R,4R)-1-benzyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]acetonitrile
SMILESCOc1ccccc1[C@@H]1CN(Cc2ccccc2)C[C@@H]1CC#N
InChIInChI=1S/C20H22N2O/c1-23-20-10-6-5-9-18(20)19-15-22(14-17(19)11-12-21)13-16-7-3-2-4-8-16/h2-10,17,19H,11,13-15H2,1H3/t17-,19+/m0/s1
InChIKeyZKFMPKQOIWSAGG-PKOBYXMFSA-N
MW306.41 g/mol
LogP3.82
Rot. Bonds5

About 2-[(3R,4R)-1-benzyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]acetonitrile

2-[(3R,4R)-1-benzyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]acetonitrile (PubChem CID 67690165) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-[(3R,4R)-1-benzyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3R,4R)-1-benzyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]acetonitrile
PubChem CID67690165
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name2-[(3R,4R)-1-benzyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]acetonitrile
SMILESCOc1ccccc1[C@@H]1CN(Cc2ccccc2)C[C@@H]1CC#N
InChIInChI=1S/C20H22N2O/c1-23-20-10-6-5-9-18(20)19-15-22(14-17(19)11-12-21)13-16-7-3-2-4-8-16/h2-10,17,19H,11,13-15H2,1H3/t17-,19+/m0/s1
InChIKeyZKFMPKQOIWSAGG-PKOBYXMFSA-N
XLogP3.82
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4R)-1-benzyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]methanol
CID 67782895
1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53422379
[(3R,4S)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]methanol
CID 54025258
[1-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]methanol
CID 19694463
[1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]methanol
CID 19694437
(3R,4S)-1-[(4-acetylphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133136093
2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)acetonitrile
CID 138522849
4-fluoro-N-[[1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 42847815
1-benzyl-3-(2,3-dimethoxyphenyl)-4-nitropyrrolidine
CID 134162697
2-benzyl-4-methoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole
CID 19795703
(3S,4R)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70344014
(3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133115029

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-1-benzyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]acetonitrile?
The IUPAC name of 2-[(3R,4R)-1-benzyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]acetonitrile (CID 67690165) is 2-[(3R,4R)-1-benzyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[(3R,4R)-1-benzyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]acetonitrile?
The canonical SMILES for 2-[(3R,4R)-1-benzyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]acetonitrile is COc1ccccc1[C@@H]1CN(Cc2ccccc2)C[C@@H]1CC#N.
What is the InChIKey of 2-[(3R,4R)-1-benzyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]acetonitrile?
The InChIKey is ZKFMPKQOIWSAGG-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H22N2O/c1-23-20-10-6-5-9-18(20)19-15-22(14-17(19)11-12-21)13-16-7-3-2-4-8-16/h2-10,17,19H,11,13-15H2,1H3/t17-,19+/m0/s1.
What are the key properties of 2-[(3R,4R)-1-benzyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]acetonitrile?
2-[(3R,4R)-1-benzyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]acetonitrile has a molecular weight of 306.41 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-1-benzyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]acetonitrile is sourced from PubChem (CID 67690165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).